NAV

2,4-Diamino-5-phenyl-6-ethylpyrimidine

Identification

Generic Name
2,4-Diamino-5-phenyl-6-ethylpyrimidine
DrugBank Accession Number
DB07577
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 214.2664
Monoisotopic: 214.121846468
Chemical Formula
C12H14N4
Synonyms
  • 2,4-Diamino-6-ethyl-5-phenylpyrimidine
External IDs
  • GNF-Pf-26
  • TCMDC-124296
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine (CHEBI:41670)
Affected organisms
Not Available

Chemical Identifiers

UNII
KMJ59LN22F
CAS number
27653-49-2
InChI Key
XREDUPOVEQDQQS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
IUPAC Name
6-ethyl-5-phenylpyrimidine-2,4-diamine
SMILES
CCC1=C(C(N)=NC(N)=N1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
93114
PubChem Substance
99444048
ChemSpider
84060
BindingDB
18788
ChEMBL
CHEMBL22148
ZINC
ZINC000013282257
PDBe Ligand
CP7
PDB Entries
2blb / 2blc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.771 mg/mLALOGPS
logP2.13ALOGPS
logP2.14Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.22Chemaxon
pKa (Strongest Basic)7.77Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.82 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity66.74 m3·mol-1Chemaxon
Polarizability23.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9971
Blood Brain Barrier+0.9172
Caco-2 permeable+0.6143
P-glycoprotein substrateNon-substrate0.5669
P-glycoprotein inhibitor INon-inhibitor0.853
P-glycoprotein inhibitor IINon-inhibitor0.9041
Renal organic cation transporterNon-inhibitor0.7641
CYP450 2C9 substrateNon-substrate0.8059
CYP450 2D6 substrateNon-substrate0.8842
CYP450 3A4 substrateNon-substrate0.7449
CYP450 1A2 substrateInhibitor0.8771
CYP450 2C9 inhibitorNon-inhibitor0.8179
CYP450 2D6 inhibitorInhibitor0.6357
CYP450 2C19 inhibitorNon-inhibitor0.8235
CYP450 3A4 inhibitorNon-inhibitor0.8321
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5927
Ames testNon AMES toxic0.8243
CarcinogenicityNon-carcinogens0.8426
BiodegradationNot ready biodegradable0.9926
Rat acute toxicity3.1995 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9495
hERG inhibition (predictor II)Non-inhibitor0.8402
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ot-0910000000-31fdef30d1607bf17008
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-ea85566357a83a8b8a94
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-8753653709e1c2c5b984
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0970000000-a62d8e1ff9ef21d697b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5920000000-1e84f4314e969b16d2eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mk-1900000000-ffe62ac5826eaada8d9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-eed7bf428944c97620a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.3455999
predicted
DarkChem Lite v0.1.0
[M-H]-148.34094
predicted
DeepCCS 1.0 (2019)
[M+H]+155.5831999
predicted
DarkChem Lite v0.1.0
[M+H]+150.7365
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.5458999
predicted
DarkChem Lite v0.1.0
[M+Na]+156.77885
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thymidylate synthase activity
Specific Function
Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name
TYMS
Uniprot ID
P04818
Uniprot Name
Thymidylate synthase
Molecular Weight
35715.65 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52